CID 86114376

4-ethynylbicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C11H14O2
SMILES
C#CC12CCC(CC1)(CC2)C(=O)O
InChI
InChI=1S/C11H14O2/c1-2-10-3-6-11(7-4-10,8-5-10)9(12)13/h1H,3-8H2,(H,12,13)
InChIKey
STYILKNLWBCLDW-UHFFFAOYSA-N
Compound name
4-ethynylbicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 148.6
[M+Na]+ 201.08860 158.0
[M-H]- 177.09210 144.9
[M+NH4]+ 196.13320 173.5
[M+K]+ 217.06254 148.0
[M+H-H2O]+ 161.09664 139.9
[M+HCOO]- 223.09758 154.3
[M+CH3COO]- 237.11323 157.8
[M+Na-2H]- 199.07405 158.1
[M]+ 178.09883 143.3
[M]- 178.09993 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.